3-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 543084
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C=C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(=CC(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14(2)12-18(24)22-10-8-15(9-11-22)13-17-20-21-19(25)23(17)16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: DIXCLPYQLXXESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6101568
• LogD (pH = 7.4): 2.607884
• Log P: 2.610187
• 摩尔折射率: 97.0157 cm^3
• 极化性: 36.83571 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.54
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4